In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGP07059ABI
Common Name	LPIP[3'](20:4(5E,8E,11E,14E)/0:0)
Systematic Name	1-(5E,8E,11E,14E-eicosatetraenoyl)-sn-glycero-3-phosphoinositol-3-phosphate
Synonyms	-
Exact Mass	700.2625 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C29H50O15P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol monophosphates [GP07]
Sub Class	Monoacylglycerophosphoinositol monophosphates [GP0705]
PubChem Compound ID (CID)	-
InChIKey	VWOXQPHZNKHRHM-GHEVFZQASA-N
InChI	InChI=1S/C29H50O15P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)41-2 0-22(30)21-42-46(39,40)44-29-26(34)24(32)25(33)28(27(29)35)43-45(36,37)38/h6-7,9 -10,12-13,15-16,22,24-30,32-35H,2-5,8,11,14,17-21H2,1H3,(H,39,40)(H2,36,37,38)/b 7-6+,10-9+,13-12+,16-15+/t22-,24?,25?,26?,27?,28-,29+/m1/s1
SMILES	[C@]([H])(O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(O)C(O)C1O)COC(CCC/C=C/C/C= C/C/C=C/C/C=C/CCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)